(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide

C23H34N2O5 — CID 70398166

IUPAC(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide
SMILESCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)/C(=C/CC1(C)OCCO1)CC(C)C
InChIInChI=1S/C23H34N2O5/c1-16(2)14-18(10-11-23(3)29-12-13-30-23)21(26)25-20(22(27)24-4)15-17-6-8-19(28-5)9-7-17/h6-10,16,20H,11-15H2,1-5H3,(H,24,27)(H,25,26)/b18-10+
InChIKeyDZXAVMGMINPFKV-VCHYOVAHSA-N
MW418.53 g/mol
LogP2.59
Rot. Bonds10

About (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide

(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide (PubChem CID 70398166) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide.

Molecular Properties

Compound Name(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide
PubChem CID70398166
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide
SMILESCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)/C(=C/CC1(C)OCCO1)CC(C)C
InChIInChI=1S/C23H34N2O5/c1-16(2)14-18(10-11-23(3)29-12-13-30-23)21(26)25-20(22(27)24-4)15-17-6-8-19(28-5)9-7-17/h6-10,16,20H,11-15H2,1-5H3,(H,24,27)(H,25,26)/b18-10+
InChIKeyDZXAVMGMINPFKV-VCHYOVAHSA-N
XLogP2.59
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
CID 70364342
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538
[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide
CID 134460971
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
CID 59873545
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 118691145
(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
CID 22843660
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide?
The IUPAC name of (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide (CID 70398166) is (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide.
What is the SMILES notation for (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide?
The canonical SMILES for (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide is CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)/C(=C/CC1(C)OCCO1)CC(C)C.
What is the InChIKey of (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide?
The InChIKey is DZXAVMGMINPFKV-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-16(2)14-18(10-11-23(3)29-12-13-30-23)21(26)25-20(22(27)24-4)15-17-6-8-19(28-5)9-7-17/h6-10,16,20H,11-15H2,1-5H3,(H,24,27)(H,25,26)/b18-10+.
What are the key properties of (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide?
(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide has a molecular weight of 418.53 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide is sourced from PubChem (CID 70398166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).